4-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 544732
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CCN(C(=O)C)CC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H29FN4O4/c1-18(33)29-10-8-20(9-11-29)25(34)31-14-12-30(13-15-31)23-7-3-6-22-24(23)27(36)32(26(22)35)17-19-4-2-5-21(28)16-19/h2-7,16,20H,8-15,17H2,1H3
• InChIKey: YEUONZYGZBUYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(1-acetyl-4-piperidinyl)carbonyl]-1-piperazinyl}-2-(3-fluorobenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6798506
• LogD (pH = 7.4): 1.6798521
• Log P: 1.6798521
• 摩尔折射率: 133.7879 cm^3
• 极化性: 49.493774 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -3.98
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4